Jochen Autschbach

Jochen Autschbach's AcademicInfluence.com Rankings

Jochen Autschbach

Chemistry

#2718

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#3664

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Physical Chemistry

#323

World Rank

#370

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Chemistry

Jochen Autschbach's Degrees

PhD Chemistry University of Göttingen

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Jochen Autschbach's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table (2016) (1089)
OpenMolcas: From source code to insight. (2019) (421)
Theoretical methods of potential use for studies of inorganic reaction mechanisms. (2005) (318)
Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules (2002) (315)
NWChem: Past, present, and future. (2020) (269)
Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples. (2009) (267)
Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties. (2014) (210)
Perspective: relativistic effects. (2012) (201)
Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional. (2012) (193)
Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds (2000) (191)
Charge-transfer excitations and time-dependent density functional theory: problems and some proposed solutions. (2009) (171)
Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies (2000) (163)
Modern quantum chemistry with [Open]Molcas. (2020) (146)
Theory and method for calculating resonance Raman scattering from resonance polarizability derivatives. (2005) (146)
Computational study on the selectivity of donor/acceptor-substituted rhodium carbenoids. (2009) (142)
Finite lifetime effects on the polarizability within time-dependent density-functional theory. (2005) (141)
Curvature and Frontier Orbital Energies in Density Functional Theory. (2012) (139)
Direct Spectroscopic Characterization of a Transitory Dirhodium Donor-Acceptor Carbene Complex (2013) (138)
Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules (2002) (136)
Scope and mechanistic analysis of the enantioselective synthesis of allenes by rhodium-catalyzed tandem ylide formation/[2,3]-sigmatropic rearrangement between donor/acceptor carbenoids and propargylic alcohols. (2012) (135)
Density functional calculations of the 13C NMR chemical shifts in (9,0) single-walled carbon nanotubes. (2004) (128)
Metallahelicenes: easily accessible helicene derivatives with large and tunable chiroptical properties. (2010) (127)
Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient. (2012) (124)
Acid/base-triggered switching of circularly polarized luminescence and electronic circular dichroism in organic and organometallic helicenes. (2015) (122)
Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules. (2011) (121)
Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory. (2014) (120)
Analysis of electric field gradient tensors at quadrupolar nuclei in common structural motifs (2010) (119)
Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies. (2014) (118)
Influence of the delocalization error and applicability of optimal functional tuning in density functional calculations of nonlinear optical properties of organic donor-acceptor chromophores. (2013) (111)
Metal-bis(helicene) assemblies incorporating pi-conjugated phosphole-azahelicene ligands: impacting chiroptical properties by metal variation. (2009) (108)
Enantiopure Cycloiridiated Complexes Bearing a Pentahelicenic N-Heterocyclic Carbene and Displaying Long-Lived Circularly Polarized Phosphorescence. (2017) (107)
Chapter 1 Relativistic Computations of NMR Parameters from First Principles: Theory and Applications (2009) (104)
Ruthenium-vinylhelicenes: remote metal-based enhancement and redox switching of the chiroptical properties of a helicene core. (2012) (102)
Straightforward access to mono- and bis-cycloplatinated helicenes displaying circularly polarized phosphorescence by using crystallization resolution methods (2014) (98)
Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals. (2008) (98)
Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark. (2011) (97)
Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs (2008) (97)
Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation. (2012) (97)
Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory (2001) (96)
Longest-Wavelength Electronic Excitations of Linear Cyanines: The Role of Electron Delocalization and of Approximations in Time-Dependent Density Functional Theory. (2013) (96)
On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments. (2009) (93)
Calculating Natural Optical Activity of Molecules from First Principles. (2017) (93)
Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory. (2011) (93)
Highly enantioselective Rh2(S-DOSP)4-catalyzed cyclopropenation of alkynes with styryldiazoacetates. (2010) (88)
Magnitude of zero-point vibrational corrections to optical rotation in rigid organic molecules: a time-dependent density functional study. (2005) (87)
Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory. (2005) (86)
Double perturbation theory: A powerful tool in computational coordination chemistry (2003) (85)
Correction: Assessing the exchange coupling in binuclear lanthanide(iii) complexes and the slow relaxation of the magnetization in the antiferromagnetically coupled Dy2 derivative (2015) (83)
Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals. (2009) (82)
Rhodium(II)-catalyzed cross-coupling of diazo compounds. (2011) (80)
Dependence of relativistic effects on electronic configuration in the neutral atoms of d‐ and f‐block elements (2002) (79)
Properties of WAu12 (2004) (76)
Applications of Time Dependent and Time Independent Density Functional Theory to the First π to π* Transition in Cyanine Dyes. (2014) (76)
Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models. (2014) (75)
The Calculation of NMR Parameters in Transition Metal Complexes (2004) (75)
Solid-state chlorine NMR of group IV transition metal organometallic complexes. (2009) (74)
Characterization of berkelium(III) dipicolinate and borate compounds in solution and the solid state (2016) (73)
Density functional theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and optical activity (2007) (72)
Calculating molecular electric and magnetic properties from time-dependent density functional response theory (2002) (72)
On the mechanism and selectivity of the combined C-H activation/Cope rearrangement. (2011) (72)
Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes. (2003) (71)
Interaction tensors and local dynamics in common structural motifs of nitrogen: a solid-state 14N NMR and DFT study. (2011) (70)
Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts. (2012) (69)
On the origin of optical activity in tris-diamine complexes of Co(III) and Rh(III): a simple model based on time-dependent density function theory. (2005) (69)
From hetero- to homochiral bis(metallahelicene)s based on a Pt(III)-Pt(III) bonded scaffold: isomerization, structure, and chiroptical properties. (2011) (68)
Assembly of pi-conjugated phosphole azahelicene derivatives into chiral coordination complexes: an experimental and theoretical study. (2010) (68)
Enantioselective Recognition of Ammonium Carbamates in a Chiral Metal-Organic Framework. (2017) (68)
Time-dependent density functional theory for calculating origin-independent optical rotation and rotatory strength tensors. (2011) (67)
Synthesis and Chiroptical Properties of Hexa-, Octa-, and Deca-azaborahelicenes: Influence of Helicene Size and of the Number of Boron Atoms. (2017) (67)
Resonance vibrational Raman optical activity: a time-dependent density functional theory approach. (2007) (65)
Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory. (2006) (64)
Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited. (2015) (63)
Exciton coupling in diketopyrrolopyrrole–helicene derivatives leads to red and near-infrared circularly polarized luminescence† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04312k (2017) (62)
(29)Si DFT/NMR observation of spin-orbit effect in metallasilatrane sheds some light on the strength of the metal→silicon interaction. (2011) (62)
Tellurium Analogues of Rosamine and Rhodamine Dyes: Synthesis, Structure, 125Te NMR, and Heteroatom Contributions to Excitation Energies (2007) (62)
A revised electronic Hessian for approximate time-dependent density functional theory. (2008) (61)
Toward an accurate determination of 195Pt chemical shifts by density functional computations: the importance of unspecific solvent effects and the dependence of Pt magnetic shielding constants on structural parameters. (2006) (61)
Relativistic calculations of magnetic resonance parameters: background and some recent developments (2014) (60)
Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants. (2009) (60)
Probing the solvent shell with 195Pt chemical shifts: density functional theory molecular dynamics study of Pt(II) and Pt(IV) anionic complexes in aqueous solution. (2010) (58)
Time-dependent density functional calculations of optical rotatory dispersion including resonance wavelengths as a potentially useful tool for determining absolute configurations of chiral molecules. (2006) (57)
Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques. (2008) (57)
Analyzing and Interpreting NMR Spin–Spin Coupling Constants Using Molecular Orbital Calculations (2007) (56)
The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation (2013) (56)
Density functional study of the 13C NMR chemical shifts in small-to-medium-diameter infinite single-walled carbon nanotubes. (2006) (56)
Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches (2011) (55)
Multifunctional and reactive enantiopure organometallic helicenes: tuning chiroptical properties by structural variations of mono- and bis(platinahelicene)s. (2011) (55)
Solvent effects on heavy atom nuclear spin-spin coupling constants: a theoretical study of Hg-C and Pt-P couplings. (2001) (54)
Solvent effects and dynamic averaging of 195Pt NMR shielding in cisplatin derivatives. (2011) (54)
Calculation of circular dichroism spectra from optical rotatory dispersion, and vice versa, as complementary tools for theoretical studies of optical activity using time-dependent density functional theory. (2006) (53)
Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds. (2010) (53)
Iron Alkynyl Helicenes: Redox-Triggered Chiroptical Tuning in the IR and Near-IR Spectral Regions and Suitable for Telecommunications Applications. (2016) (52)
A Relativistic Quantum-Chemical Analysis of the trans Influence on (1)H NMR Hydride Shifts in Square-Planar Platinum(II) Complexes. (2015) (52)
Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin-orbit and Picture-Change Effects. (2012) (52)
Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules. (2015) (52)
Combined experimental and computational studies of heterobimetallic Bi-Rh paddlewheel carboxylates as catalysts for metal carbenoid transformations. (2009) (52)
Is charge transfer transitions really too difficult for standard density functionals or are they just a problem for time-dependent density functional theory based on a linear response approach (2009) (52)
Unravelling the structure of Magnus' pink salt. (2014) (52)
Atomic contributions from spin-orbit coupling to 29Si NMR chemical shifts in metallasilatrane complexes. (2012) (51)
Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone. (2012) (50)
Relativistic Density-Functional Computations of the Chemical Shift of 129Xe in Xe@C60 (2003) (50)
Conformational changes and chiroptical switching of enantiopure bis-helicenic terpyridine upon Zn(2+) binding. (2016) (50)
A quantum chemical approach to the design of chiral negative index materials. (2007) (50)
A diuranium carbide cluster stabilized inside a C80 fullerene cage (2018) (49)
Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane. (2005) (49)
Theoretical investigation of paramagnetic NMR shifts in transition metal acetylacetonato complexes: analysis of signs, magnitudes, and the role of the covalency of ligand-metal bonding. (2012) (49)
Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory. (2007) (49)
Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants. (2007) (48)
Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles. (2015) (48)
Calculation of the vibrationally resolved, circularly polarized luminescence of d-camphorquinone and (S,S)-trans-beta-hydrindanone. (2010) (48)
enantio-Enriched CPL-active helicene-bipyridine-rhenium complexes. (2015) (47)
Enhancement of IR and VCD intensities due to charge transfer. (2009) (46)
Density functional calculation of the electronic circular dichroism spectra of the transition metal complexes [M(phen)3]2+ (M = Fe, Ru, Os). (2005) (46)
Calculation of Verdet constants with time-dependent density functional theory: implementation and results for small molecules. (2005) (46)
Density Functional Study of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone−Wales Defects (2008) (45)
Variational versus Perturbational Treatment of Spin-Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange. (2013) (45)
Understanding and Controlling the Emission Brightness and Color of Molecular Cerium Luminophores. (2018) (44)
Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2(-). (2015) (43)
Orbitals: Some Fiction and Some Facts (2012) (43)
Calculation of Heavy‐Nucleus Chemical Shifts. Relativistic All‐Electron Methods (2004) (43)
Theoretical studies of surface enhanced hyper-Raman spectroscopy: the chemical enhancement mechanism. (2010) (43)
Modeling of the Chiroptical Response of Chiral Amino Acids in Solution Using Explicit Solvation and Molecular Dynamics. (2009) (42)
Computational modeling of polyoxotungstates by relativistic DFT calculations of (183)W NMR chemical shifts. (2006) (42)
Spectral and structural characterization of amidate-bridged platinum-thallium complexes with strong metal-metal bonds. (2006) (42)
Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory. (2007) (41)
On the origin of the optical activity in the d-d transition region of tris-bidentate Co(III) and Rh(III) complexes. (2003) (41)
Impact of the Kohn-Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes. (2016) (41)
Magnetic resonance properties of actinyl carbonate complexes and plutonyl(VI)-tris-nitrate. (2014) (41)
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms. (2008) (40)
A density functional study of the 13C NMR chemical shifts in functionalized single-walled carbon nanotubes. (2007) (40)
Periodic trends in indirect nuclear spin-spin coupling tensors: relativistic density functional calculations for interhalogen diatomics. (2002) (40)
Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin-Orbit Coupling. (2013) (40)
Ab Initio and Density Functional Theory Modeling of the Chiroptical Response of Glycine and Alanine in Solution Using Explicit Solvation and Molecular Dynamics. (2008) (40)
Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation. (2004) (39)
Time dependent density functional theory modeling of chiroptical properties of small amino acids in solution. (2006) (39)
A theoretical investigation of the remarkable nuclear spin-spin coupling pattern in [(NC)(5)Pt-Tl(CN)](-). (2001) (39)
Electronic structure and circular dichroism of tris(bipyridyl) metal complexes within density functional theory. (2010) (38)
Ruthenium-Grafted Vinylhelicenes: Chiroptical Properties and Redox Switching. (2015) (38)
Giant Faraday Rotation in Mesogenic Organic Molecules (2013) (37)
Computational study and molecular orbital analysis of NMR shielding, spin-spin coupling, and electric field gradients of azido platinum complexes. (2012) (37)
Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals. (2011) (36)
Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals. (2014) (36)
Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin-Orbit Coupling. (2010) (36)
Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation. (2009) (36)
NMR properties of platinumthallium bonded complexes: analysis of relativistic density functional theory results (2004) (36)
Solvent effects on 195Pt and 205Tl NMR chemical shifts of the complexes [(NC)5Pt--Tl(CN)n]n- (n=0-3), and [(NC)5Pt--Tl--Pt(CN)5]3- studied by relativistic density functional theory. (2004) (36)
Assembly of helicene-capped N,P,N,P,N-helicands within Cu(I) helicates: impacting chiroptical properties by ligand-ligand charge transfer. (2013) (35)
The accuracy of hyperfine integrals in relativistic NMR computations based on the zeroth-order regular approximation (2004) (35)
Computation of Optical Rotation using Time–Dependent Density Functional Theory (2007) (35)
Temperature dependence of the optical rotation of fenchone calculated by vibrational averaging. (2006) (35)
Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly. (2017) (34)
Study of static and dynamic first hyperpolarizabilities using time-dependent density functional quadratic response theory with local contribution and natural bond orbital analysis. (2006) (34)
Relativistic Calculations of Spin–Spin Coupling Constants of Heavy Nuclei (2004) (33)
Calculation of the Term of Magnetic Circular Dichroism. A Time-Dependent Density Functional Theory Approach. (2007) (33)
A pragmatic recipe for the treatment of hindered rotations in the vibrational averaging of molecular properties. (2008) (32)
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling. (2008) (32)
Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging. (2006) (32)
A theoretical study of the NMR spin-spin coupling constants of the complexes [(NC)(5)Pt-Tl(CN)(n)](n-) (n = 0-3) and [(NC)(5)Pt-Tl-Pt(CN)(5)](3-): a lesson on environmental effects. (2003) (32)
Computational modeling of the optical rotation of amino acids: a new look at an old rule for pH dependence of optical rotation. (2008) (31)
Chiroptical properties of carbo[6]helicene derivatives bearing extended π-conjugated cyano substituents. (2013) (31)
A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions. (2016) (30)
AB Initio Electronic Circular Dichroism and Optical Rotatory Dispersion: From Organic Molecules to Transition Metal Complexes (2012) (30)
Relativistic Computation of NMR Shieldings and Spin‐Spin Coupling Constants (2007) (30)
Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms. (2017) (30)
Modeling of heavy-atom-ligand NMR spin-spin coupling in solution: molecular dynamics study and natural bond orbital analysis of Hg-C coupling constants. (2011) (29)
Temperature dependence of the optical rotation in six bicyclic organic molecules calculated by vibrational averaging. (2007) (29)
Helicene-grafted vinyl- and carbene-osmium complexes: an example of acid-base chiroptical switching. (2014) (29)
Circular dichroism spectrum of [Co(en)3]3+ in water: A discrete solvent reaction field study (2006) (29)
Determining the Diameter of Functionalized Single-Walled Carbon Nanotubes with 13C NMR: A Theoretical Study (2008) (29)
Relativistic Effects on NMR Parameters (2013) (29)
Diuranium (IV) Carbide Cluster U2C2 Stabilized inside Fullerene Cages. (2019) (28)
Calculation of optical rotatory dispersion and electronic circular dichroism for tris-bidentate groups 8 and 9 metal complexes, with emphasis on exciton coupling. (2011) (28)
Magnetic properties and electronic structures of Ar3U(IV)–L Complexes with Ar = C5(CH3)4H(–) or C5H5(–) and L = CH3, NO, and Cl. (2014) (28)
Long-lived circularly-polarized phosphorescence in helicene-NHC-rhenium(I) complexes: the influence of helicene, halogen and stereochemistry on emission properties. (2020) (27)
The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study. (2016) (27)
Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis. (2007) (27)
Relativistic Computations of NMR Parameters from First Principles — Theory and Applications (2010) (27)
DFT Calculations of the 183W NMR Chemical Shifts in Reduced Polyoxotungstates (2006) (27)
Diastereo- and enantioselective synthesis of organometallic bis(helicene)s by a combination of C-H activation and dynamic isomerization. (2013) (27)
199Hg Shielding Tensor in Methylmercury Halides: NMR Experiments and ZORA DFT Calculations (2002) (26)
Theoretical investigation of the apparently irregular behavior of pt-pt nuclear spin-spin coupling constants. (2003) (26)
Mechanistic studies of UV assisted [4 + 2] cycloadditions in synthetic efforts toward vibsanin E. (2007) (26)
An investigation of chlorine ligands in transition-metal complexes via ³⁵Cl solid-state NMR and density functional theory calculations. (2014) (26)
Effects from spin-orbit coupling on electron-nucleus hyperfine coupling calculated at the restricted active space level for Kramers doublets. (2015) (26)
Performance of conventional and range-separated hybrid density functionals in calculations of electronic circular dichroism spectra of transition metal complexes. (2011) (25)
Ab initio calculation of the C/D ratio of magnetic circular dichroism. (2005) (25)
Ab Initio Study of Covalency in the Ground versus Core-Excited States and X-ray Absorption Spectra of Actinide Complexes. (2018) (25)
Giant spin-orbit effects on 1H and 13C NMR shifts for uranium(vi) complexes revisited: role of the exchange-correlation response kernel, bonding analyses, and new predictions. (2016) (25)
Density-Functional Calculation of the 183W and 17O NMR Chemical Shifts for Large Polyoxotungstates (2006) (25)
Time dependent density functional theory modeling of specific rotation and optical rotatory dispersion of the aromatic amino acids in solution. (2006) (25)
Modulation of circularly polarized luminescence through excited-state symmetry breaking and interbranched exciton coupling in helical push–pull organic systems† †Electronic supplementary information (ESI) available. CCDC 1894823. For ESI and crystallographic data in CIF or other electronic format se (2019) (25)
Orbitals for Analyzing Bonding and Magnetism of Heavy-Metal Complexes (2016) (24)
A density functional study of the 13C NMR chemical shifts in fluorinated single-walled carbon nanotubes. (2009) (24)
NMR J-coupling constants in cisplatin derivatives studied by molecular dynamics and relativistic DFT. (2011) (24)
A New Reaction for Organoselenium Compounds: Alkyl Transfer from Diorganoselenium(IV) Dibromides to Alkenoic Acids To Give γ- and δ-Lactones (2009) (24)
Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f1 vs 5f2 Actinides. (2016) (23)
Electronic Structure and Properties of Berkelium Iodates. (2017) (23)
NMR computations for carbon nanotubes from first principles: Present status and future directions (2009) (22)
A Solid-State NMR, X-ray Diffraction, and Ab Initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters (2008) (22)
Circular dichroism of trigonal dihedral chromium(III) complexes: a theoretical study based on open-shell time-dependent density functional theory. (2008) (22)
Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX3, X = F, Cl, Br, I (2010) (22)
Relativistic electron densities in the four-component Dirac representation and in the two-component picture (2000) (22)
Molecular dynamics computational study of the 199Hg-199Hg NMR spin-spin coupling constants of [Hg-Hg-Hg]2+ in SO2 solution. (2007) (22)
Low-Spin Fe(III) Macrocyclic Complexes of Imidazole-Appended 1,4,7-Triazacyclononane as Paramagnetic Probes. (2018) (22)
NMR measurements and density functional calculations of the 199Hg-13C spin-spin coupling tensor in methylmercury halides. (2007) (22)
Quadrupolar NMR Spin Relaxation Calculated Using Ab Initio Molecular Dynamics: Group 1 and Group 17 Ions in Aqueous Solution. (2013) (21)
Paramagnetic effects on the NMR spectra of "diamagnetic" ruthenium(bis-phosphine)(bis-semiquinone) complexes. (2009) (21)
Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes (2011) (21)
NMR Calculations for Paramagnetic Molecules and Metal Complexes (2015) (21)
Density Functional Study of Tetraphenylporphyrin Long-Range Exciton Coupling (2012) (21)
Axially and Helically Chiral Cationic Radical Bicarbazoles: SOMO-HOMO Level Inversion and Chirality Impact on the Stability of Mono- and Diradical Cations. (2020) (20)
Simulation of resonance hyper-Rayleigh scattering of molecules and metal clusters using a time-dependent density functional theory approach. (2014) (20)
Synthesis and evaluation of tetracycline imprinted xerogels: comparison of experiment and computational modeling. (2011) (20)
Helicenes Grafted with 1,1,4,4-Tetracyanobutadiene Moieties: π-Helical Push-Pull Systems with Strong Electronic Circular Dichroism and Two-Photon Absorption. (2018) (20)
A theoretical study of the large Hg-Hg spin-spin coupling constants in Hg(2)(2+), Hg(3)(2+), and Hg(2)(2+)-crown ether complexes. (2003) (20)
Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies (2012) (20)
Density Functional Study of H-D Coupling Constants in Heavy Metal Dihydrogen and Dihydride Complexes: The Role of Geometry, Spin-Orbit Coupling, and Gradient Corrections in the Exchange-Correlation Kernel. (2005) (19)
Large-Scale Synthesis of Helicene-Like Molecules for the Design of Enantiopure Thin Films with Strong Chiroptical Activity. (2016) (19)
Relativistic hybrid density functional calculations of indirect nuclear spin-spin coupling tensors ― Comparison with experiment for diatomic alkali metal halides (2009) (19)
Puzzling Lack of Temperature Dependence of the PuO2 Magnetic Susceptibility Explained According to Ab Initio Wave Function Calculations. (2017) (19)
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: calculation of B terms. (2008) (19)
The halogen effect on the 13C NMR chemical shift in substituted benzenes. (2018) (18)
Kohn-Sham calculations of NMR shifts for paramagnetic 3d metal complexes: protocols, delocalization error, and the curious amide proton shifts of a high-spin iron(ii) macrocycle complex. (2016) (18)
Relativistic Computation of NMR Shieldings and Spin—Spin Coupling Constants (2003) (18)
Why the particle-in-a-box model works well for cyanine dyes but not for conjugated polyenes (2007) (18)
Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes (2010) (18)
Tetracycline speciation during molecular imprinting in xerogels results in class-selective binding. (2011) (18)
X-ray circular dichroism signals: a unique probe of local molecular chirality† †Electronic supplementary information (ESI) available: Molecular coordinates, more relevant molecular orbital plots and detailed calculation results. See DOI: 10.1039/c7sc01347g Click here for additional data file. (2017) (18)
Analyzing molecular static linear response properties with perturbed localized orbitals. (2010) (18)
Analysis of Proton NMR in Hydrogen Bonds in Terms of Lone-Pair and Bond Orbital Contributions. (2015) (17)
Novel pathways for enhancing nonlinearity of organics utilizing metal clusters. (2010) (17)
Development of a sum-over-states density functional theory for both electric and magnetic static response properties. (2007) (17)
Electronic π‐to‐π* Excitations of Rhodamine Dyes Exhibit a Time‐Dependent Kohn–Sham Theory “Cyanine Problem” (2017) (17)
Thermochromic Uranyl Isothiocyanates: Influencing Charge Transfer Bands with Supramolecular Structure. (2018) (17)
Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn-Sham and coupled-cluster methods. (2018) (17)
The "invisible" 13C NMR chemical shift of the central carbon atom in [(Ph3PAu)6C]2+: a theoretical investigation. (2005) (17)
Spirooxazine-based multifunctional molecular switches with tunable photochromism and nonlinear optical response (2013) (17)
Density functional computations of 99Ru chemical shifts: relativistic effects, influence of the density functional, and study of solvent effects on fac—[Ru(CO)3I3]− (2006) (17)
Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity. (2018) (17)
Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory. (2016) (17)
Homoleptic Aryl Complexes of Uranium (IV). (2019) (16)
Where Do the Forces in Molecules Come from? A Density Functional Study of N2 and HCl (2000) (16)
Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer (2017) (16)
Solid-state NMR spectroscopic study of coordination compounds of XeF(2) with metal cations and the crystal structure of [Ba(XeF(2))(5)][AsF(6)](2). (2007) (16)
Compression of curium pyrrolidine-dithiocarbamate enhances covalency (2020) (16)
Relativistic Theories of NMR Shielding (2015) (16)
Ionic Liquid Solvation versus Catalysis: Computational Insight from a Multisubstituted Imidazole Synthesis in [Et2NH2][HSO4] (2016) (16)
Erratum: Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques [J. Chem. Phys. 129, 094105 (2008)] (2009) (16)
Electronic and chiroptical properties of chiral cycloiridiated complexes bearing helicenic NHC ligands. (2016) (15)
Iridium(iii) Complexes Containing 1,10-Phenanthroline and Derivatives: Synthetic, Stereochemical, and Structural Studies, and their Antimicrobial Activity (2013) (15)
Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional. (2014) (15)
Ab Initio Analysis of Metal-Ligand Bonding in An(COT)2 with An=Th, U in Their Ground- and Core-Excited States. (2020) (15)
Effects of stereoelectronic interactions on the relativistic spin-orbit and paramagnetic components of the (13)C NMR shielding tensors of dihaloethenes. (2015) (15)
Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen. (2016) (15)
Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes. (2019) (15)
Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and 17O Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics. (2017) (15)
Computational prediction and analysis of the (27)Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengths. (2016) (14)
Microscopic cascading of second-order molecular nonlinearity: New design principles for enhancing third-order nonlinearity. (2010) (14)
A gauge‐origin independent expression for the Verdet constant within the time‐dependent density functional theory (2005) (14)
Palladium Acetate Revisited: Unusual Ring-Current Effects, One-Electron Reduction, and Metal-Metal Bonding. (2018) (14)
Nuclear Magnetic Resonance Measurements and Electronic Structure of Pu(IV) in [(Me)4N]2PuCl6. (2016) (14)
Crystal Field in Rare-Earth Complexes: From Electrostatics to Bonding. (2018) (14)
Computational Modeling of the Optical Rotation of Amino Acids: An ‘in Silico’ Experiment for Physical Chemistry (2013) (14)
Computation of Chemical Shifts for Paramagnetic Molecules: A Laboratory Experiment for the Undergraduate Curriculum. (2014) (14)
Synthesis, Spectroelectrochemical Behavior, and Chiroptical Switching of Tris(β-diketonato) Complexes of Ruthenium(III), Chromium(III), and Cobalt(III). (2017) (14)
13C–77Se and 77Se–77Se spin–spin coupling tensors in carbon diselenide: NMR experiments and ZORA DFT calculations (2003) (13)
Achieving high circularly polarized luminescence with push–pull helicenic systems: from rationalized design to top-emission CP-OLED applications†‡ (2021) (13)
Use of 15N NMR spectroscopy to probe covalency in a thorium nitride (2019) (13)
Fast generation of nonresonant and resonant optical rotatory dispersion curves with the help of circular dichroism calculations and Kramers-Kronig transformations. (2008) (13)
Quadrupolar 14N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents. (2018) (13)
Relativistic Effects on Electron-Nucleus Hyperfine Coupling Studied with an Exact 2-Component (X2C) Hamiltonian. (2017) (13)
Magnetic circular dichroism of UCl6- in the ligand-to-metal charge-transfer spectral region. (2017) (13)
Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes. (2017) (13)
Reactions of gold(III) complexes with alkenes in aqueous media: generation of bis-(β-hydroxyalkyl)gold(III) complexes (2013) (12)
Computational analysis of (47/49)Ti NMR shifts and electric field gradient tensors of half-titanocene complexes: structure-bonding-property relationships. (2013) (12)
Calculating Electronic Optical Activity of Coordination Compounds (2013) (12)
Bimetallic Gold(I) Complexes with Ethynyl-Helicene and Bis-Phosphole Ligands: Understanding the Role of Aurophilic Interactions in their Chiroptical Properties. (2016) (12)
Probing multiconfigurational states by spectroscopy: The cerium XAS L3-edge puzzle. (2021) (11)
Quadrupolar NMR Relaxation from ab Initio Molecular Dynamics: Improved Sampling and Cluster Models versus Periodic Calculations. (2017) (11)
Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se-N heterocycles (2009) (11)
Why is the Energy of the Singly Occupied Orbital in Some Radicals below the Highest Occupied Orbital Energy? (2021) (11)
Synthesis and Characterization of two Uranyl-Aryl "Ate" Complexes. (2020) (11)
Structure and Bonding Investigation of Plutonium Peroxocarbonate Complexes Using Cerium Surrogates and Electronic Structure Modeling. (2017) (11)
Calculation of Dipole-Forbidden 5f Absorption Spectra of Uranium(V) Hexa-Halide Complexes. (2018) (10)
Relativistic Methods for Calculating Electron Paramagnetic Resonance (EPR) Parameters (2015) (10)
Computing Chiroptical Properties with First-Principles Theoretical Methods: Background and Illustrative Examples (2010) (10)
Toward a generalization of the Clough-Lutz-Jirgensons effect: Chiral organic acids with alkyl, hydroxyl, and halogen substituents. (2010) (10)
Synthesis, Characterization, and Electrochemistry of the Homoleptic f Element Ketimide Complexes [Li]2[M(N═CtBuPh)6] (M = Ce, Th). (2019) (10)
A Pseudotetrahedral Uranium(V) Complex. (2018) (10)
Experimental and computational study of metal-free Brønsted acidic ionic liquid catalyzed benzylic C(sp3) H bond activation and C N, C C cross couplings (2019) (10)
Calculation of nuclear spin-spin coupling constants using frozen density embedding. (2014) (10)
Unveiling the catalytic effects of Brønsted acidic ionic liquid on quantitative α-glucose conversion to 5-HMF: Experimental and computational studies (2021) (9)
Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions. (2019) (9)
Vibrational corrections to magneto-optical rotation: a computational study. (2007) (9)
Experimental and theoretical investigations of the thermodynamic stability of Ba-c(60) and K-C(60) compound clusters. (2008) (9)
Magic alkali-fullerene compound clusters of extreme thermal stability. (2006) (9)
Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State 15N NMR Spectroscopy. (2020) (9)
Magnetic Coupling in the Ce(III) Dimer Ce2(COT)3. (2018) (9)
Influence of Substituents on the Electronic Structure of Mono- and Bis(phosphido) Thorium(IV) Complexes. (2018) (9)
Aggregation and antimicrobial properties of gemini surfactants with mono- and di-(2-hydroxypropyl)ammonium head-groups: Effect of the spacer length and computational studies (2020) (9)
The Computational Design of Two-Dimensional Materials (2019) (9)
Synthesis and characterization of the trihalophosphine compounds of ruthenium [RuX2(eta(6)-cymene)(PY3)] (X = Cl, Br, Y = F, Cl, Br) and the related PF2(NMe2) and P(NMe2)3 compounds; multinuclear NMR spectroscopy and the X-ray single crystal structures of [RuBr2(eta(6)-cymene)(PF3)], [RuBr2(eta(6)-c (2008) (9)
New class of cocogem surfactants based on hexamethylenediamine, propylene oxide, and long chain carboxylic acids: Theory and application (2020) (9)
Redox-triggered chiroptical switching activity of ruthenium(III)-bis-(β-diketonato) complexes bearing a bipyridine-helicene ligand. (2018) (9)
Electron-Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian. (2021) (8)
Size evolution study of "molecular" and "atom-in-cluster" polarizabilities of medium-size gold clusters. (2011) (8)
Spectroscopic Properties Obtained from Time-Dependent Density Functional Theory (TD-DFT) (2009) (8)
Complete Active Space Wavefunction-Based Analysis of Magnetization and Electronic Structure (2018) (8)
Isolation and characterization of a covalent CeIV-Aryl complex with an anomalous 13C chemical shift (2021) (8)
Insight into the Electronic Structure of Formal Lanthanide(II) Complexes using Magnetic Circular Dichroism Spectroscopy (2019) (8)
Size evolution relativistic DFT-QTAIM study on the gold cluster complexes Au4-S-CnH2n-S'-Au4' (n=2-5) (2016) (8)
Molecular QTAIM Topology Is Sensitive to Relativistic Corrections. (2019) (8)
Time-dependent density-functional-theory calculation of the van der Waals coefficient C 6 of alkali-metal atoms Li, Na, K; alkali-metal dimers Li 2 , Na 2 , K 2 ; sodium clusters Na n ; and fullerene C 60 (2008) (7)
Molcas 8: MOLCAS 8: New Capabilities for Multiconﬁgurational Quantum Chemical Calculations across the Periodic Table. (2015) (7)
Determination of the structures of molecularly imprinted polymers and xerogels using an automated stochastic approach. (2013) (7)
NMR J-Coupling Constants of Tl-Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis. (2016) (7)
Validation of microscopic magnetochiral dichroism theory (2021) (7)
Density Functional Calculations of the 13C NMR Chemical Shifts in (9,0) Single‐Walled Carbon Nanotubes. (2004) (7)
Theoretical Methods of Potential Use for Studies of Inorganic Reaction Mechanisms (2005) (7)
NMR spin-spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal (3)JHF coupling. (2016) (7)
Quadrupolar NMR relaxation of aqueous 127I-, 131Xe, and 133Cs+: A first-principles approach from dynamics to properties. (2020) (6)
The Exceptional Diversity of Homoleptic Uranium-Methyl Complexes. (2020) (6)
Optically active tetra-tert-butyl-P(5)-deltacyclene epimers: preparation, spectroscopy, dynamic equilibriums, H/D exchange, and transition-metal complex chemistry. (2014) (6)
UCN@Cs(6)-C82: An Encapsulated Triangular UCN Cluster with Ambiguous U Oxidation State [U(III) versus U(I)]. (2021) (6)
Spin-Orbit Natural Transition Orbitals and Spin-Forbidden Transitions. (2021) (6)
Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: isomer structure effects (2013) (5)
Density‐Functional Calculation of the 183W and 17O NMR Chemical Shifts for Large Polyoxotungstates (2006) (5)
Computational investigation of catalytic effects of CX3COOH (X = F,Cl,H) on the three-component cyclocondensation reaction (2019) (5)
Covalency of Trivalent Actinide Ions with Different Donor Ligands: Do Density Functional and Multiconfigurational Wavefunction Calculations Corroborate the Observed "Breaks"? (2021) (5)
Homoleptic Perchlorophenyl "Ate" Complexes of Thorium(IV) and Uranium(IV). (2021) (5)
Ligand effects on electronic structure and bonding in U(III) coordination complexes: a combined MCD, EPR and computational study. (2020) (5)
[Pt@Pb 12 ]2- A challenging system for relativistic density functional theory calculations of 195Pt and 207Pb NMR parameters (2011) (4)
Dinuclear Rhenium Complexes with a Bridging Helicene-bis-bipyridine Ligand: Synthesis, Structure, and Photophysical and Chiroptical Properties. (2020) (4)
Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX6]n- (X = Cl, Br; n = 1, 2). (2020) (4)
A Theoretical Study of the NMR Spin—Spin Coupling Constants of the Complexes [(NC)5Pt—Tl(CN)n]n‐ (n = 0—3) and [(NC)5Pt—Tl—Pt(CN)5]3‐: A Lesson on Environmental Effects. (2004) (4)
Luminescence Chiral Exciplexes with Sky-Blue and Green Circularly Polarized -Thermally Activated Delayed Fluorecence. (2021) (3)
Counterion-coupled gemini surfactants based on propoxylated hexamethylenediamine and fatty acids: Theory and application (2020) (3)
Quantum Theory for Chemical Applications (2020) (3)
Computational Modeling of Polyoxotungstates by Relativistic DFT Calculations of 183W NMR Chemical Shifts. (2007) (3)
Valence-shell photoelectron circular dichroism of ruthenium(III)-tris-(acetylacetonato) gas-phase enantiomers. (2021) (3)
Theoretical study of the Raman optical activity spectra of [ M ( en ) 3 ] 3 + with M = Co, Rh. (2020) (3)
Straightforward access to mono- and bis-cycloplatinated helicenes that display circularly polarized phosphorescence using crystallization resolution methods. (2014) (3)
The Sodium Anion Is Strongly Perturbed in the Condensed Phase Even though It Appears Like a Free Ion in NMR Experiments. (2020) (3)
Calculating NMR Chemical Shifts and J‐Couplings for Heavy Element Compounds (2014) (3)
Ab initio molecular dynamics study of sodium NMR chemical shifts in the methylamine solution of [Na+ [2.2.2]cryptand Na-]. (2020) (3)
Density Functional Study of the 13 C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes (3)
Assessment of the Performance of Optimally Tuned Range‐Separated Hybrid Functionals for Nuclear Magnetic Shielding Calculations (2020) (3)
Gas-Phase Complexes of Americium and Lanthanides with a Bis-Triazinyl Pyridine: Reactivity and Bonding of Archetypes for F-Element Separations. (2020) (3)
Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems (2015) (3)
Erratum: "Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules" [J. Chem. Phys. 142, 054108 (2015)]. (2016) (3)
Density Functional Calculations of the $^{13}$C NMR Chemical Shifts in Single-Walled Carbon Nanotubes (2006) (3)
Similar ligand–metal bonding for transition metals and actinides? 5f1 U(C7H7)2–versus 3dn metallocenes† †Electronic supplementary information (ESI) available: Additional support material comprising atomic spin populations, scans of potential energy surfaces and various CAS(PT2)-SR(SO) data. See DOI: (2018) (2)
NMR Properties of Platinum—Thallium Bonded Complexes: Analysis of Relativistic Density Functional Theory Results (2005) (2)
Downfolding and N‐ization of Basis Sets of Slater Type Orbitals (2008) (2)
Backbonding in Thorium(IV) and Uranium(IV) Diarsenido Complexes with tBuNC and CO. (2021) (2)
Similar ligand-metal bonding for transition metals and actinides? 5f1 U(C7H7)2-versus 3d n metallocenes. (2018) (2)
Theoretical Prediction and Interpretation of 237Np Mössbauer Isomer Shifts. (2021) (2)
Axial and helical thermally activated delayed fluorescence bicarbazole emitters: opposite modulation of circularly polarized luminescence through intramolecular charge-transfer dynamics (2021) (2)
Equatorial Electronic Structure in the Uranyl Ion: Cs2UO2Cl4 and Cs2UO2Br4. (2021) (2)
Construction of New Azo‐group Containing Polycyclic Imidazole Derivatives: Computational Mechanistic, Structural, and Fluorescence Studies (2020) (2)
Homoleptic Aryl Complexes of Uranium (IV) (2019) (2)
Optical Activity of Spin‐Forbidden Electronic Transitions in Metal Complexes from Time‐Dependent Density Functional Theory with Spin‐Orbit Coupling (2022) (2)
Computational mechanistic studies on persulfate assisted p‐phenylenediamine polymerization (2022) (2)
Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding. (2018) (2)
Synthesis of Parent Acetylide and Dicarbide Complexes of Thorium and Uranium and an Examination of Their Electronic Structures. (2021) (2)
Corrigendum: Atomic Contributions from Spin-Orbit Coupling to 29Si NMR Chemical Shifts in Metallasilatrane Complexes (2012) (2)
Cerium(iv) complexes with guanidinate ligands: intense colors and anomalous electronic structures (2020) (2)
Synthesis, Characterization, and Electrochemistry of the Homoleptic f Element Complexes (2020) (2)
Phosphahelicenes with (thio)phosphinic acid and ester functions via the oxidative photocyclisation approach. (2019) (2)
Density Functional Studies of the 13C NMR Chemical Shifts in Single–Walled Carbon Nanotubes (2008) (1)
Dithia[9]helicenes: Molecular Design, Surface Imaging, and Circularly Polarized Luminescence with Enhanced Dissymmetry Factors (2022) (1)
Plutonium Hybrid Materials: A Platform to Explore Assembly and Metal-Ligand Bonding. (2022) (1)
Helical chiral N-heterocyclic carbene ligands in enantioselective gold catalysis. (2022) (1)
Calculating the Raman and HyperRaman Spectra of Large Molecules and Molecules Interacting with Nanoparticles (2011) (1)
Size evolution study on the electronic and optical properties of gold-cluster complexes Au4-S-CnH2n-S′-Au4′ (n = 2–5) (2019) (1)
Solvent Extraction through the Lens of Advanced Modeling and Simulation (2019) (1)
X-ray absorption spectra of f-element complexes: insight from relativistic multiconfigurational wavefunction theory. (2022) (1)
Comparative Study of Vibrational Raman Optical Activity with Different Time-Dependent Density Functional Approximations: The VROA36 Database. (2022) (1)
Solvent effect on the 195Pt NMR properties in pyridonate-bridged PtIII dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis. (2021) (1)
Synthesis, spectroelectrochemical behavior and chiroptical switching of tris(β-diketonato) complexes of Ru(III), Cr(III), and Co(III) (2017) (1)
Hydrogenative catalysis with three-coordinate zinc complexes supported with PN ligands is enhanced compared to PNP analogs. (2022) (1)
Solid‐State NMR Spectroscopic Study of Coordination Compounds of XeF2 with Metal Cations and the Crystal Structure of [Ba(XeF2)5][AsF6]2. (2007) (1)
Cover Feature: Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms (Chem. Eur. J. 61/2017) (2017) (1)
A Solid-State NMR, X-Ray Diffraction, and ab initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters. (2008) (1)
Proton NMR relaxation from molecular dynamics: intramolecular and intermolecular contributions in water and acetonitrile. (2019) (1)
Carbazole Isomerism in Helical Radical Cations: Spin Delocalization and SOMO-HOMO Level Inversion in the Diradical State. (2022) (1)
237Np Mössbauer Isomer Shifts: A Lesson About the Balance of Static and Dynamic Electron Correlation in Heavy Element Complexes. (2022) (1)
A New Reaction for Organoselenium Compounds: Alkyl Transfer from Diorganoselenium(IV) Dibromides to Alkenoic Acids to Give γ‐ and δ‐Lactones. (2009) (1)
A Density Functional Study of the 13 C NMR Chemical Shifts in Functionalized Single – Walled Carbon Nanotubes (2007) (1)
Synthesis and Properties of Partially Saturated Fluorenyl-Derived [n]helicenes Featuring an Overcrowded Alkene. (2021) (1)
A charged diatomic triple-bonded U≡N species trapped in C82 fullerene cages (2022) (1)
Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L3 -edge Puzzle. (2021) (1)
Near-infrared C-term MCD spectroscopy of octahedral uranium(V) complexes. (2021) (1)
Hydrogen-like Atoms (2020) (0)
Electron Spin and General Angular Momenta (2020) (0)
Avogadro with YAeHMOP Manual (2018) (0)
Orbital-based Descriptions of Electron Configurations, Ionization, Excitation, and Bonding (2020) (0)
[Pt@Pb12]2‐ — A Challenging System for Relativistic Density Functional Theory Calculations of 195Pt and 207Pb NMR Parameters. (2011) (0)
Ionic Liquid-Mediated Urea Pyrolysis to Cyanuric Acid: Experimental Protocol and Mechanistic Insights (2022) (0)
Quantized Rotational Motion in a Plane (2020) (0)
Relativistic Density Functional NMR Tensors Analyzed with Spin-free Localized Molecular Orbitals. (2023) (0)
ThC2@C82versus Th@C84: unexpected formation of triangular thorium carbide cluster inside fullerenes (2022) (0)
A new Pu(iii) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5]·2Cl·2H2O as obtained via supramolecular assembly in aqueous, high chloride media. (2017) (0)
Back Cover: Analysis of Proton NMR in Hydrogen Bonds in Terms of Lone‐Pair and Bond Orbital Contributions (Chem. Eur. J. 50/2015) (2015) (0)
Approximate Molecular Orbital Theory: The Hückel/Tight-binding Model (2020) (0)
Covalency in actinide(iv) hexachlorides in relation to the chlorine K-edge X-ray absorption structure (2022) (0)
Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives. (2023) (0)
Molecular Response Properties Calculated and Analyzed Using Static and Time‐Dependent DFT (2007) (0)
Post-Hartree-Fock Methods and Electron Correlation: A Very Brief Overview (2020) (0)
Correction: Enhanced 5f-δ bonding in [U(C7H7)2]-: C K-edge XAS, magnetism, and ab initio calculations. (2021) (0)
Front Cover: Relativistic Density Functional NMR Tensors Analyzed with Spin‐free Localized Molecular Orbitals (ChemPhysChem 1/2023) (2023) (0)
Cover Feature: Synthesis and Characterization of Two Uranyl‐Aryl “Ate” Complexes (Chem. Eur. J. 19/2021) (2021) (0)
Spectroscopic characterization of neptunium(VI), plutonium(VI), americium(VI) and neptunium(V) encapsulated in uranyl nitrate hexahydrate. (2021) (0)
Quantized Vibrational Motion (2020) (0)
Theoretical Evaluation of Metal-Ligand Bonding in Neptunium Compounds in Relation to 237Np Mössbauer Spectroscopy. (2022) (0)
Dynamic Fields and Response Properties (2020) (0)
The One-electron Quantum Hamiltonian in the Presence of EM Fields (2020) (0)
Americium Oxalate: An Experimental and Computational Investigation of Metal-Ligand Bonding. (2023) (0)
The Quantum Recipe (2019) (0)
roles of s and p orbitals in electron donor and acceptor group e ff ects on the 13 C NMR chemical shifts in substituted benzenes † (2017) (0)
From Atomic Orbitals to Molecular Orbitals and Chemical Bonds (2020) (0)
Correction: ThC2@C82versus Th@C84: unexpected formation of triangular thorium carbide cluster inside fullerenes (2023) (0)
The Exceptional Diversity of Homoleptic Uranium–Methyl Complexes (2020) (0)
Enhanced 5f-δ bonding in [U(C7H7)2]−: Carbon K‑Edge X‑ray Spectroscopy, Magnetism and Electronic Structure Calculations (2021) (0)
Hydrogen-like Atomic Wavefunctions: A First Sketch (2020) (0)
Synthesis and Characterization of a Bridging Cerium(IV) Nitride Complex. (2023) (0)
A First Example: The “Particle in a Box“ and Quantized Translational Motion (2020) (0)
- 1-Unravelling the Structure of Magnus ' Pink Salt (2018) (0)
Where Do the Forces in Molecules Come from? A Density Functional Study of N2 and HCl. (2000) (0)
Frontispiece: Ab Initio Analysis of Metal–Ligand Bonding in An(COT) 2 with An=Th, U in Their Ground‐ and Core‐Excited States (2020) (0)
Density Functional Studies of Magic Metal-(C$_{60}$)$_2$ Clusters (2006) (0)
Atomic Units (2020) (0)
Classical Mechanics According to Newton and Hamilton (2020) (0)
Assessing the 4f Orbital Participation in the Ln-C Bonds of [Li(THF)4][Ln(C6Cl5)4] (Ln = La, Ce). (2022) (0)
Density Functional Response Calculations of Dispersion Coefficients C6 and C9 of Closed- and Open-Shell Systems. (2022) (0)
Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and CrystalField Models (2015) (0)
Particle in a Cylinder, in a Sphere, and on a Helix (2020) (0)
Rh(II)-Catalyzed Stereoselective Cross-Coupling of DiazoCompounds (2011) (0)
Computational mechanistic studies of the carbon–carbon double bond difunctionalization via epoxidation and subsequent aminolysis in vegetable oils (2021) (0)
Synthesis, Electrochemical, and Computational Studies of Organocerium(III) Complexes with Ce–Aryl Sigma Bonds (2022) (0)
Relativistic Density Functional NMR Tensors Analyzed with Spin-free Localized Molecular Orbitals. (2022) (0)
Ring-opening of a thorium cyclopropenyl complex generates a transient thorium-bound carbene. (2022) (0)
Properties of WAu12. (2004) (0)
Static Perturbation Theory and Derivative Properties (2020) (0)
An investigation of chlorine ligands in transition-metal complexes via 35 Cl SSNMR and DFT calculations (2018) (0)
Vectors and Functions and Operators (2020) (0)
Many-electron Systems and the Pauli Principle (2020) (0)
CCDC 1567366: Experimental Crystal Structure Determination (2018) (0)
Electronic Supporting Information for Exciton coupling in diketopyrrolopyrrole-helicene derivatives leads to red and near-infrared circularly polarized luminescence (2017) (0)
Low-Temperature Luminescence in Organic Helicenes: Singlet versus Triplet State Circularly Polarized Emission. (2023) (0)
Organic radicals with inversion of SOMO and HOMO energies and potential applications in optoelectronics (2022) (0)
Correction to "Diuranium(IV) Carbide Cluster U2C2 Stabilized Inside Fullerene Cages". (2020) (0)
Density functional calculations of NMR chemical shifts in carbon nanotubes (2011) (0)
Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: isomer structure effects (2013) (0)
Unified Description of Proton NMR Relaxation in Water, Acetonitrile, and Methane from Molecular Dynamics Simulations in the Liquid, Supercritical, and Gas Phases. (2023) (0)
Synthesis and electronic structure analysis of the actinide allenylidenes, [{(NR2)3}An(CCCPh2)]− (An = U, Th; R = SiMe3) (2021) (0)
Band Structure Theory for Extended Systems (2020) (0)
Angular Momentum and Rotational Motion in Three Dimensions (2020) (0)
Back Cover: Large‐Scale Synthesis of Helicene‐Like Molecules for the Design of Enantiopure Thin Films with Strong Chiroptical Activity (Chem. Eur. J. 10/2016) (2016) (0)
Time dependent density functional theory calculation of van der Waals coefficient C 6 of alkali-metal atoms (2008) (0)
Chemical Design of Electronic and Magnetic Energy Scales in Tetravalent Praseodymium (2022) (0)
Insight into the Structural and Emissive Behavior of a 3-Dimensional Americium(III) Formate Coordination Polymer. (2023) (0)
Front Cover: Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L 3 ‐edge Puzzle (Chem. Eur. J. 25/2021) (2021) (0)
Electronic Structure of the Actinide Elements (2018) (0)
Recap: Molecular Orbitals and Common Misconceptions (2020) (0)
Self-consistent Field Orbital Methods (2020) (0)
From Schrödinger to Einstein and Dirac: Relativistic Effects (2020) (0)
A diuranium carbide cluster stabilized inside a C80 fullerene cage (2018) (0)
USc2C2 and USc2NC Clusters with U-C Triple Bond Character Stabilized Inside Fullerene Cages. (2023) (0)
Exciton coupling chirality in helicene-porphyrin conjugates. (2021) (0)
DFT Calculation of the 183W NMR Chemical Shifts in Reduced Polyoxotungstates. (2006) (0)
Modulation of chiroptical and photophysical properties in helicenic rhenium(I) systems: the use of an N-(aza[6]helicenyl)-NHC ligand. (2023) (0)
Enhanced 5f-δ bonding in [U(C7H7)2]-: C K-edge XAS, magnetism, and ab initio calculations. (2021) (0)

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What Schools Are Affiliated With Jochen Autschbach?

Jochen Autschbach is affiliated with the following schools:

University of Windsor
University of Western Ontario
University of Calgary
University of California, Berkeley
University at Buffalo
University of Göttingen
University of Ottawa
University of Lethbridge
KTH Royal Institute of Technology
University of Siegen